NAME

       sc::R12Amplitudes - R12Amplitudes gives the amplitudes of some linear-R12-ansatz-related terms in wave
       function.

SYNOPSIS

       #include <r12_amps.h>

       Inherits sc::RefCount.

   Public Member Functions
       R12Amplitudes (const RefSCMatrix &T2_aa, const RefSCMatrix &T2_ab, const RefSCMatrix &Rvv_aa, const
           RefSCMatrix &Rvv_ab, const RefSCMatrix &Roo_aa, const RefSCMatrix &Roo_ab, const RefSCMatrix &Rvo_aa,
           const RefSCMatrix &Rvo_ab, const RefSCMatrix &Rxo_aa, const RefSCMatrix &Rxo_ab)
       const RefSCMatrix T2_aa () const
       const RefSCMatrix T2_ab () const
       const RefSCMatrix Rvv_aa () const
       const RefSCMatrix Rvv_ab () const
       const RefSCMatrix Roo_aa () const
       const RefSCMatrix Roo_ab () const
       const RefSCMatrix Rvo_aa () const
       const RefSCMatrix Rvo_ab () const
       const RefSCMatrix Rxo_aa () const
       const RefSCMatrix Rxo_ab () const

   Additional Inherited Members

Detailed Description

       R12Amplitudes gives the amplitudes of some linear-R12-ansatz-related terms in wave function.

       The first-order wave function terms which result from linear R12 terms are: Fij (1)  = Ckl ij  ( r12
       |kl> - 0.5 rab kl  |ab> - 0.5 rmn kl  |mn> - ram kl  |am> - ra'm kl  |a'm> ) where C are optimal first-
       order coefficients and r are antisymmetrized integrals over r12 operator. Indices a, b are virtual MOs;
       m,n are occupied MOs; i, j, k, l are active occupied MOs, a' is an RI basis index.

Author

       Generated automatically by Doxygen for MPQC from the source code.

Version 2.3.1                                    Sun Oct 4 2020                             sc::R12Amplitudes(3)